[CP2K-user] [CP2K:18966] Re: Symmetry broken during Cell optimization of FCC copper

[fabia...@gmail.com]

Hi Jibiao,

You did not give the initial symmetry in the input (should go to the &CELL 
section). That is why the KEEP_SYMMETRY does have no effect.

As for your second issue, did you compile cp2k with sirirus? 

Cheers,
Fabian
On Friday, 23 June 2023 at 09:24:24 UTC+2 Jibiao Li wrote:

> Hi, all
>
> I tried to perform Cell optimization using cp2k 2023.1 (see the input 
> below), but it stopped and complained with the following error message.
>  
>
>  *******************************************************************************
>  *   ___                                                                   
>     *
>  *  /   \                                                                 
>      *
>  * [ABORT]                                                                 
>     *
>  *  \___/             unknown subsection PARAMETERS of section PW_DFT     
>      *
>  *    |                                                                   
>      *
>  *  O/|                                                                   
>      *
>  * /| |                                                                   
>      *
>  * / \                                               
> input/input_parsing.F:185 *
>
>  *******************************************************************************
> What's wrong with my input file?
>
> Best
>
> Jibiao Li
>
>
> &GLOBAL
>   PROJECT FCC_Copper
>
>   RUN_TYPE CELL_OPT
>   PRINT_LEVEL LOW
> &END GLOBAL
> &FORCE_EVAL
>   METHOD SIRIUS
>
>   STRESS_TENSOR ANALYTICAL
>   &SUBSYS
>     &CELL
>       A 3.61 0.00 0.00
>       B 0.00 3.61 0.00
>       C 0.00 0.00 3.61
>       SYMMETRY CUBIC
>
>       PERIODIC XYZ
>     &END CELL
>     &COORD
>       Cu   0.000 0.000 0.000
>       Cu   0.000 1.805 1.805
>       Cu   1.805 0.000 1.805
>       Cu   1.805 1.805 0.000
>     &END COORD
>     &KIND Cu
>       BASIS_SET DZVP-MOLOPT-SR-GTH
>       POTENTIAL GTH-PBE-q11
>     &END KIND
>   &END SUBSYS
>   &PW_DFT
>     &PARAMETERS
>        ELECTRONIC_STRUCTURE_METHOD  pseudopotential
>        GK_CUTOFF 5.0
>        PW_CUTOFF 20.00
>        NUM_DFT_ITER 399
>        NGRIDK 10 10 10
>     &END PARAMETERS
>     &ITERATIVE_SOLVER
>        ENERGY_TOLERANCE 1e-5
>        NUM_STEPS 20
>        SUBSPACE_SIZE 4
>     &END ITERATIVE_SOLVER
>     &MIXER
>        BETA 0.3
>        TYPE BROYDEN2
>     &END MIXER
>   &END PW_DFT
>   &DFT
>
>     &XC
>       &XC_FUNCTIONAL PBE
>       &END XC_FUNCTIONAL
>     &END XC
>   &END DFT
> &END FORCE_EVAL
> &MOTION
>   &CELL_OPT
>     MAX_ITER 200
>     OPTIMIZER CG
>     KEEP_SYMMETRY .TRUE.
>   &END CELL_OPT
> &END MOTION
> On Friday, 23 June 2023 at 10:27:18 UTC+8 Jibiao Li wrote:
>
>> Hi, all
>>
>> I tried to test cp2k by optimizing FCC Cu with the setting "KEEP_SYMMETRY 
>> .TRUE.", but KEEP_SYMMETRY does not work at all. You see the lattice 
>> constants during the optimization, the calculation breaks the initial 
>> symmetry.
>>
>> Something wrong with my input file？ What's the correct way to optimzie 
>> FCC Cu with the original space symmetry kept?
>>
>> ... ...
>>
>>  CELL| Volume [angstrom^3]:                                           
>>  46.639032
>>  CELL| Vector a [angstrom]:       3.607     0.000     0.000   |a| =     
>> 3.607475
>>  CELL| Vector b [angstrom]:      -0.001     3.607     0.000   |b| =     
>> 3.607475
>>  CELL| Vector c [angstrom]:       0.000     0.000     3.584   |c| =     
>> 3.583792
>>  CELL| Angle (b,c), alpha [degree]:                                   
>>  90.000000
>>  CELL| Angle (a,c), beta  [degree]:                                    
>>  90.000000
>>  CELL| Angle (a,b), gamma [degree]:                                
>>  90.010923
>>  CELL| Numerically orthorhombic:                                     NO
>>  CELL| Periodicity                                                        
>>        XYZ
>> ... ...
>>
>> &GLOBAL
>>   PROJECT FCC_Cu
>>   RUN_TYPE CELL_OPT
>>   PRINT_LEVEL LOW
>> &END GLOBAL
>> &FORCE_EVAL
>>   METHOD QS
>>   STRESS_TENSOR ANALYTICAL
>>   &SUBSYS
>>     &CELL
>>       A 3.61 0.00 0.00
>>       B 0.00 3.61 0.00
>>       C 0.00 0.00 3.61
>>       PERIODIC XYZ
>>     &END CELL
>>     &COORD
>>       Cu   0.000 0.000 0.000
>>       Cu   0.000 1.805 1.805
>>       Cu   1.805 0.000 1.805
>>       Cu   1.805 1.805 0.000
>>     &END COORD
>>     &KIND Cu
>>       BASIS_SET DZVP-MOLOPT-SR-GTH
>>       POTENTIAL GTH-PBE-q11
>>     &END KIND
>>   &END SUBSYS
>>   &DFT
>>     BASIS_SET_FILE_NAME BASIS_MOLOPT
>>     POTENTIAL_FILE_NAME POTENTIAL
>>     &QS
>>       METHOD GPW
>>       EPS_DEFAULT 1.0E-10
>>     &END QS
>>     &MGRID
>>       CUTOFF 320
>>       REL_CUTOFF 30
>>     &END MGRID
>>     &SCF
>>       MAX_SCF 279
>>       &DIAGONALIZATION .TRUE.
>>         ALGORITHM STANDARD
>>       &END DIAGONALIZATION
>>       &MIXING .TRUE.
>>         ALPHA 0.5
>>         METHOD DIRECT_P_MIXING
>>       &END MIXING
>>     &END SCF
>>     &XC
>>       &XC_FUNCTIONAL PBE
>>       &END XC_FUNCTIONAL
>>     &END XC
>>   &END DFT
>> &END FORCE_EVAL
>>
>> &MOTION
>>   &CELL_OPT
>>     MAX_ITER 200
>>     OPTIMIZER CG
>>     KEEP_SYMMETRY .TRUE.
>>   &END CELL_OPT
>> &END MOTION
>>
>> Jibiao Li
>> Chongqing, China
>>
>

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